CID 156962953

2-ethylpropanedioylcarnitine

Structural Information

Molecular Formula
C12H22NO6
SMILES
CCC(C(=O)O)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H21NO6/c1-5-9(11(16)17)12(18)19-8(6-10(14)15)7-13(2,3)4/h8-9H,5-7H2,1-4H3,(H-,14,15,16,17)/p+1
InChIKey
HWVVDTFMNSFBTH-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(2-carboxybutanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1447 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.15198 159.2
[M+Na]+ 299.13392 162.6
[M-H]- 275.13742 157.8
[M+NH4]+ 294.17852 178.7
[M+K]+ 315.10786 158.3
[M+H-H2O]+ 259.14196 156.9
[M+HCOO]- 321.14290 181.4
[M+CH3COO]- 335.15855 193.1
[M+Na-2H]- 297.11937 161.0
[M]+ 276.14415 160.8
[M]- 276.14525 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.